2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid

C28H46O5 — CID 150751939

IUPAC2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid
SMILESCCCCCCOc1ccc(C(CCCC(C)C)C(=O)O)c(C(CCCC(C)C)C(=O)O)c1
InChIInChI=1S/C28H46O5/c1-6-7-8-9-18-33-22-16-17-23(24(27(29)30)14-10-12-20(2)3)26(19-22)25(28(31)32)15-11-13-21(4)5/h16-17,19-21,24-25H,6-15,18H2,1-5H3,(H,29,30)(H,31,32)
InChIKeyJWAYHXFTFFHNNP-UHFFFAOYSA-N
MW462.67 g/mol
LogP7.63
Rot. Bonds18

About 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid

2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid (PubChem CID 150751939) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid
PubChem CID150751939
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid
SMILESCCCCCCOc1ccc(C(CCCC(C)C)C(=O)O)c(C(CCCC(C)C)C(=O)O)c1
InChIInChI=1S/C28H46O5/c1-6-7-8-9-18-33-22-16-17-23(24(27(29)30)14-10-12-20(2)3)26(19-22)25(28(31)32)15-11-13-21(4)5/h16-17,19-21,24-25H,6-15,18H2,1-5H3,(H,29,30)(H,31,32)
InChIKeyJWAYHXFTFFHNNP-UHFFFAOYSA-N
XLogP7.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid
CID 151113476
[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90032600
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
2-(2-amino-5-methoxyphenyl)octanoic acid
CID 106987315
2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid
CID 150500133
2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid
CID 151851049
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
[4-hexoxy-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 142724577
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-decoxy-2-hexoxybenzoic acid
CID 141156533

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid?
The IUPAC name of 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid (CID 150751939) is 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid.
What is the SMILES notation for 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid?
The canonical SMILES for 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid is CCCCCCOc1ccc(C(CCCC(C)C)C(=O)O)c(C(CCCC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid?
The InChIKey is JWAYHXFTFFHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-6-7-8-9-18-33-22-16-17-23(24(27(29)30)14-10-12-20(2)3)26(19-22)25(28(31)32)15-11-13-21(4)5/h16-17,19-21,24-25H,6-15,18H2,1-5H3,(H,29,30)(H,31,32).
What are the key properties of 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid?
2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid has a molecular weight of 462.67 g/mol, XLogP of 7.63, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid is sourced from PubChem (CID 150751939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).